If you made any changes in Pure, your changes will be visible here soon.

Research Output 1993 2019

2015
23 Citations (Scopus)
Excited states
Ground state
Density functional theory
Charge transfer
perturbation theory
14 Citations (Scopus)
Density functional theory
density functional theory
Excited states
excitation
Atoms
7 Citations (Scopus)

Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit

Stauber, J. M., Bloch, E. D., Vogiatzis, K. D., Zheng, S. L., Hadt, R. G., Hayes, D., Chen, L. X., Gagliardi, L., Nocera, D. G. & Cummins, C. C., Dec 16 2015, In : Journal of the American Chemical Society. 137, 49, p. 15354-15357 4 p.

Research output: Contribution to journalArticle

X-Ray Absorption Spectroscopy
Metals
State assignment
Oxygen
Atoms
19 Citations (Scopus)

Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping

Eisenhart, R. J., Rudd, P. A., Planas, N., Boyce, D. W., Carlson, R. K., Tolman, W. B., Bill, E., Gagliardi, L. & Lu, C. C., Aug 3 2015, In : Inorganic Chemistry. 54, 15, p. 7579-7592 14 p.

Research output: Contribution to journalArticle

pushing
Chromium
chromium
Metals
metals
49 Citations (Scopus)

Quantum chemical calculations and experimental investigations of molecular actinide oxides

Kovács, A., Konings, R. J. M., Gibson, J. K., Infante, I. & Gagliardi, L., Feb 25 2015, In : Chemical Reviews. 115, 4, p. 1725-1759 35 p.

Research output: Contribution to journalReview article

Actinoid Series Elements
Oxides
Electronic states
Vibrational spectra
Ground state
118 Citations (Scopus)

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2015, In : Chemical Reviews. 115, 12, p. 6051-6111 61 p.

Research output: Contribution to journalReview article

Porosity
Metals
Adsorbents
Functional groups
Gases
55 Citations (Scopus)

Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework

Klet, R. C., Tussupbayev, S., Borycz, J., Gallagher, J. R., Stalzer, M. M., Miller, J. T., Gagliardi, L., Hupp, J. T., Marks, T. J., Cramer, C. J., Delferro, M. & Farha, O. K., Dec 23 2015, In : Journal of the American Chemical Society. 137, 50, p. 15680-15683 4 p.

Research output: Contribution to journalArticle

Polymerization
Metals
Catalysts
Discrete Fourier transforms
Scaffolds
1 Citation (Scopus)

Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel

Eisenhart, R. J., Carlson, R. K., Boyle, K. M., Gagliardi, L. & Lu, C. C., Jan 1 2015, In : Inorganica Chimica Acta. 424, p. 336-344 9 p.

Research output: Contribution to journalArticle

phosphine
phosphines
reactivity
Chromium
Oxidation
19 Citations (Scopus)

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

Vogiatzis, K. D., Li Manni, G., Stoneburner, S. J., Ma, D. & Gagliardi, L., Jul 14 2015, In : Journal of Chemical Theory and Computation. 11, 7, p. 3010-3021 12 p.

Research output: Contribution to journalArticle

self consistent fields
Hamiltonians
Pyrroles
expansion
Excitation energy
63 Citations (Scopus)

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Kim, I. S., Borycz, J., Platero-Prats, A. E., Tussupbayev, S., Wang, T. C., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jul 14 2015, In : Chemistry of Materials. 27, 13, p. 4772-4778 7 p.

Research output: Contribution to journalArticle

Atomic layer deposition
Metals
Atoms
Dehydration
Hydroxyl Radical
2014
1 Citation (Scopus)

A decade of dinuclear technetium complexes with multiple metal-metal bonds

Poineau, F., Forster, P. M., Todorova, T. K., Johnstone, E. V., Kerlin, W. M., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., Sep 1 2014, In : European Journal of Inorganic Chemistry. 2014, 27, p. 4484-4495 12 p.

Research output: Contribution to journalReview article

Technetium
Metals
Electronic structure
Ligands
Absorption spectra
138 Citations (Scopus)

Are Zr6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

Mondloch, J. E., Katz, M. J., Planas, N., Semrouni, D., Gagliardi, L., Hupp, J. T. & Farha, O. K., Aug 18 2014, In : Chemical Communications. 50, 64, p. 8944-8946 3 p.

Research output: Contribution to journalArticle

Hydrolysis
Metals
Water
Chemical stability
Acetone
27 Citations (Scopus)

A two-coordinate manganese(0) complex with an unsupported Mn-Mg bond: Allowing access to low coordinate homo- and heterobimetallic compounds

Hicks, J., Hoyer, C. E., Moubaraki, B., Manni, G. L., Carter, E., Murphy, D. M., Murray, K. S., Gagliardi, L. & Jones, C., Apr 9 2014, In : Journal of the American Chemical Society. 136, 14, p. 5283-5286 4 p.

Research output: Contribution to journalArticle

Manganese
Reducing Agents
Reducing agents
Dimers
Electrons
28 Citations (Scopus)

CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations

Borycz, J., Lin, L. C., Bloch, E. D., Kim, J., Dzubak, A. L., Maurice, R., Semrouni, D., Lee, K., Smit, B. & Gagliardi, L., Jun 12 2014, In : Journal of Physical Chemistry C. 118, 23, p. 12230-12240 11 p.

Research output: Contribution to journalArticle

Adsorption isotherms
field theory (physics)
isotherms
Adsorption
adsorption
13 Citations (Scopus)

Controversial electronic structures and energies of Fe2, Fe2+, and Fe2- resolved by RASPT2 calculations

Hoyer, C. E., Manni, G. L., Truhlar, D. G. & Gagliardi, L., Nov 28 2014, In : Journal of Chemical Physics. 141, 20, 204309.

Research output: Contribution to journalArticle

Ground state
Electronic structure
electronic structure
Electrons
orbitals
120 Citations (Scopus)

Defining the proton topology of the Zr6-based metal-organic framework NU-1000

Planas, N., Mondloch, J. E., Tussupbayev, S., Borycz, J., Gagliardi, L., Hupp, J. T., Farha, O. K. & Cramer, C. J., Nov 6 2014, In : Journal of Physical Chemistry Letters. 5, 21, p. 3716-3723 8 p.

Research output: Contribution to journalArticle

Protons
topology
Metals
Topology
protons
94 Citations (Scopus)

Design of a metal-organic framework with enhanced back bonding for separation of N2 and CH4

Lee, K., Isley, W. C., Dzubak, A. L., Verma, P., Stoneburner, S. J., Lin, L. C., Howe, J. D., Bloch, E. D., Reed, D. A., Hudson, M. R., Brown, C. M., Long, J. R., Neaton, J. B., Smit, B., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 15 2014, In : Journal of the American Chemical Society. 136, 2, p. 698-704 7 p.

Research output: Contribution to journalArticle

Metals
Methane
Adsorption
Gases
Adsorbents
18 Citations (Scopus)

Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures

Meng, W., League, A. B., Ronson, T. K., Clegg, J. K., Isley, W. C., Semrouni, D., Gagliardi, L., Cramer, C. J. & Nitschke, J. R., Mar 12 2014, In : Journal of the American Chemical Society. 136, 10, p. 3972-3980 9 p.

Research output: Contribution to journalArticle

gold cyanide
Self assembly
Density functional theory
Metal ions
Substitution reactions
73 Citations (Scopus)
field theory (physics)
Electronic structure
Isotherms
Metals
Boundary conditions
78 Citations (Scopus)

Harnessing redox activity for the formation of uranium tris(imido) compounds

Anderson, N. H., Odoh, S. O., Yao, Y., Williams, U. J., Schaefer, B. A., Kiernicki, J. J., Lewis, A. J., Goshert, M. D., Fanwick, P. E., Schelter, E. J., Walensky, J. R., Gagliardi, L. & Bart, S. C., Oct 1 2014, In : Nature Chemistry. 6, 10, p. 919-926 8 p.

Research output: Contribution to journalArticle

Uranium
Ligands
Transition metals
Electrons
Metals
22 Citations (Scopus)

Hopping transport and rectifying behavior in long donor-acceptor molecular wires

Luo, L., Balhorn, L., Vlaisavljevich, B., Ma, D., Gagliardi, L. & Frisbie, C. D., Nov 20 2014, In : Journal of Physical Chemistry C. 118, 46, p. 26485-26497 13 p.

Research output: Contribution to journalArticle

rectification
wire
Wire
Diodes
diodes
15 Citations (Scopus)

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

Spezia, R., Jeanvoine, Y., Beuchat, C., Gagliardi, L. & Vuilleumier, R., Mar 28 2014, In : Physical Chemistry Chemical Physics. 16, 12, p. 5824-5832 9 p.

Research output: Contribution to journalArticle

Hydration
Free energy
Electronic structure
hydration
free energy
12 Citations (Scopus)

Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen

Andrews, L., Wang, X., Gong, Y., Kushto, G. P., Vlaisavljevich, B. & Gagliardi, L., Jul 17 2014, In : Journal of Physical Chemistry A. 118, 28, p. 5289-5303 15 p.

Research output: Contribution to journalArticle

Neon
solidified gases
Argon
neon
Electronic structure
3 Citations (Scopus)

Modeling metal-metal multiple bonds with multireference quantum chemical methods

Gagliardi, L., Jul 8 2014, The Chemical Bond: Chemical Bonding Across the Periodic Table. Wiley Blackwell, Vol. 9783527333158. p. 253-268 16 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Metals
Ligands
Quantum chemistry
Oxidation
Molecules
6 Citations (Scopus)

Molecular and electronic structure of Tc2(O2CCH 3)2Cl4 studied by multiconfigurational quantum chemical methods

Todorova, T. K., Poineau, F., Forster, P. M., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., Mar 9 2014, In : Polyhedron. 70, p. 144-147 4 p.

Research output: Contribution to journalArticle

Electron transitions
electronic spectra
Band structure
Molecular structure
Electronic structure
126 Citations (Scopus)

Multiconfiguration pair-density functional theory

Li Manni, G., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G. & Gagliardi, L., Sep 9 2014, In : Journal of Chemical Theory and Computation. 10, 9, p. 3669-3680 12 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Wave functions
Pyrazines
self consistent fields
185 Citations (Scopus)

Oxidation of ethane to ethanol by N 2 O in a metal-organic framework with coordinatively unsaturated iron(II) sites

Xiao, D. J., Bloch, E. D., Mason, J. A., Queen, W. L., Hudson, M. R., Planas, N., Borycz, J., Dzubak, A. L., Verma, P., Lee, K., Bonino, F., Crocellà, V., Yano, J., Bordiga, S., Truhlar, D. G., Gagliardi, L., Brown, C. M. & Long, J. R., Jan 1 2014, In : Nature Chemistry. 6, 7, p. 590-595 6 p.

Research output: Contribution to journalArticle

Ethane
Ethanol
Iron
Metals
Oxidants
20 Citations (Scopus)

Oxidative stretching of metal-metal bonds to their limits

Brogden, D. W., Turov, Y., Nippe, M., Li Manni, G., Hillard, E. A., Clérac, R., Gagliardi, L. & Berry, J. F., May 5 2014, In : Inorganic Chemistry. 53, 9, p. 4777-4790 14 p.

Research output: Contribution to journalArticle

Stretching
Metals
metals
metal compounds
Electrons
22 Citations (Scopus)

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems

Isley, W. C., Zarra, S., Carlson, R. K., Bilbeisi, R. A., Ronson, T. K., Nitschke, J. R., Gagliardi, L. & Cramer, C. J., Jun 14 2014, In : Physical Chemistry Chemical Physics. 16, 22, p. 10620-10628 9 p.

Research output: Contribution to journalArticle

Chemical shift
Electron energy levels
chemical equilibrium
crossovers
Metals

Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory

Gagliardi, L. & Solomon, E. I., Jul 7 2014, In : Inorganic Chemistry. 53, 13, p. 6357-6360 4 p.

Research output: Contribution to journalReview article

Electronic structure
reactivity
Spectroscopy
electronic structure
spectroscopy
5 Citations (Scopus)

Preferential location of germanium in the UTL and IPC-2a zeolites

Odoh, S. O., Deem, M. W. & Gagliardi, L., Nov 20 2014, In : Journal of Physical Chemistry C. 118, 46, p. 26939-26946 8 p.

Research output: Contribution to journalArticle

Germanium
Zeolites
zeolites
germanium
Atoms
59 Citations (Scopus)

Pyrene-edged FeII4L6 cages adaptively reconfigure during guest binding

Ronson, T. K., League, A. B., Gagliardi, L., Cramer, C. J. & Nitschke, J. R., Nov 5 2014, In : Journal of the American Chemical Society. 136, 44, p. 15615-15624 10 p.

Research output: Contribution to journalArticle

Pyrene
Fullerenes
Scaffolds
Polycyclic Aromatic Hydrocarbons
Polycyclic aromatic hydrocarbons
1 Citation (Scopus)

Quantum Chemical Characterization of Water Oxidation Catalysts

Miró, P., Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jun 3 2014, Molecular Water Oxidation Catalysis: A Key Topic for New Sustainable Energy Conversion Schemes. Wiley Blackwell, Vol. 9781118413371. p. 233-255 23 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Oxidation
Catalysts
Water
Iron
Ruthenium
97 Citations (Scopus)

Reversible CO binding enables tunable CO/H2 and CO/N2 separations in metal-organic frameworks with exposed divalent metal cations

Bloch, E. D., Hudson, M. R., Mason, J. A., Chavan, S., Crocellà, V., Howe, J. D., Lee, K., Dzubak, A. L., Queen, W. L., Zadrozny, J. M., Geier, S. J., Lin, L. C., Gagliardi, L., Smit, B., Neaton, J. B., Bordiga, S., Brown, C. M. & Long, J. R., Jul 30 2014, In : Journal of the American Chemical Society. 136, 30, p. 10752-10761 10 p.

Research output: Contribution to journalArticle

Divalent Cations
Carbon Monoxide
Cations
Positive ions
Metals
55 Citations (Scopus)

Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

Tereniak, S. J., Carlson, R. K., Clouston, L. J., Young, V. G., Bill, E., Maurice, R., Chen, Y. S., Kim, H. J., Gagliardi, L. & Lu, C. C., Feb 5 2014, In : Journal of the American Chemical Society. 136, 5, p. 1842-1855 14 p.

Research output: Contribution to journalArticle

Manganese
Cobalt
Iron
Metals
Spectrum Analysis
54 Citations (Scopus)

Unusual structure, bonding and properties in a californium borate

Polinski, M. J., Garner, E. B., Maurice, R., Planas, N., Stritzinger, J. T., Parker, T. G., Cross, J. N., Green, T. D., Alekseev, E. V., Van Cleve, S. M., Depmeier, W., Gagliardi, L., Shatruk, M., Knappenberger, K. L., Liu, G., Skanthakumar, S., Soderholm, L., Dixon, D. A. & Albrecht-Schmitt, T. E., Jan 1 2014, In : Nature Chemistry. 6, 5, p. 387-392 6 p.

Research output: Contribution to journalArticle

Californium
Borates
Actinoid Series Elements
Actinides
Lanthanoid Series Elements

Unusual structure, bonding and properties in a californium borate.

Polinski, M. J., Garner, E. B., Maurice, R., Planas, N., Stritzinger, J. T., Parker, T. G., Cross, J. N., Green, T. D., Alekseev, E. V., Van Cleve, S. M., Depmeier, W., Gagliardi, L., Shatruk, M., Knappenberger, K. L., Liu, G., Skanthakumar, S., Soderholm, L., Dixon, D. A. & Albrecht-Schmitt, T. E., Jan 1 2014, In : Nature Chemistry. 6, 5, p. 387-392 6 p.

Research output: Contribution to journalArticle

Californium
Borates
Actinoid Series Elements
Actinides
Lanthanoid Series Elements
31 Citations (Scopus)

UO22+ uptake by proteins: Understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity

Odoh, S. O., Bondarevsky, G. D., Karpus, J., Cui, Q., He, C., Spezia, R. & Gagliardi, L., Dec 17 2014, In : Journal of the American Chemical Society. 136, 50, p. 17484-17494 11 p.

Research output: Contribution to journalArticle

Protein Binding
Free energy
Carrier Proteins
Ions
Proteins
16 Citations (Scopus)

Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications

Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C. J., Spezia, R. & Gagliardi, L., Oct 23 2014, In : Journal of Physical Chemistry C. 118, 42, p. 24730-24740 11 p.

Research output: Contribution to journalArticle

Nanocapsules
Peroxides
peroxides
field theory (physics)
aqueous solutions
2013
21 Citations (Scopus)

Ab initio extension of the AMOEBA polarizable force field to Fe 2+

Semrouni, D., Isley, W. C., Clavaguéra, C., Dognon, J. P., Cramer, C. J. & Gagliardi, L., Jul 9 2013, In : Journal of Chemical Theory and Computation. 9, 7, p. 3062-3071 10 p.

Research output: Contribution to journalArticle

field theory (physics)
Molecular mechanics
Ground state
Molecular dynamics
Cations
34 Citations (Scopus)

Actinide metallocene hydride chemistry: C-H activation in tetramethylcyclopentadienyl ligands to form [μ-η5-C 5Me3H(CH2)-κc ]2- tuck-over ligands in a tetrathorium octahydride complex

Siladke, N. A., Webster, C. L., Walensky, J. R., Takase, M. K., Ziller, J. W., Grant, D. J., Gagliardi, L. & Evans, W. J., Nov 11 2013, In : Organometallics. 32, 21, p. 6522-6531 10 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Hydrogenolysis
Hydrides
hydrogenolysis
Thorium
6 Citations (Scopus)

A trigonal-prismatic hexanuclear technetium(II) bromide cluster: Solid-state synthesis and crystallographic and electronic structure

Johnstone, E. V., Grant, D. J., Poineau, F., Fox, L., Forster, P. M., Ma, L., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., May 20 2013, In : Inorganic Chemistry. 52, 10, p. 5660-5662 3 p.

Research output: Contribution to journalArticle

technetium
Technetium
Bromides
Stoichiometry
Electronic structure
17 Citations (Scopus)
heat of formation
Density functional theory
perturbation theory
density functional theory
functionals
7 Citations (Scopus)

Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes

Ono, T., Planas, N., Mirõ, P., Ertem, M. Z., Escudero-Adán, E. C., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Dec 1 2013, In : ChemCatChem. 5, 12, p. 3897-3903 7 p.

Research output: Contribution to journalArticle

formic acid
Ruthenium
Carbon Dioxide
ruthenium
carbon dioxide
14 Citations (Scopus)

Dinitrogen activation at iron and cobalt metallalumatranes

Alex Rudd, P., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., Oct 31 2013, In : European Journal of Inorganic Chemistry. 22-23, p. 3898-3906 9 p.

Research output: Contribution to journalArticle

Cobalt
Iron
Chemical activation
Spectroscopy
Ethane
13 Citations (Scopus)

Infrared spectra and electronic structure calculations for the NUN(NN) 1-5 and NU(NN)1-6 complexes in solid argon

Andrews, L., Wang, X., Gong, Y., Vlaisavljevich, B. & Gagliardi, L., Sep 2 2013, In : Inorganic Chemistry. 52, 17, p. 9989-9993 5 p.

Research output: Contribution to journalArticle

solidified gases
Uranium
Argon
Nitrides
uranium
51 Citations (Scopus)

Investigations of the electronic structure of arene-bridged diuranium complexes

Vlaisavljevich, B., Diaconescu, P. L., Lukens, W. L., Gagliardi, L. & Cummins, C. C., Mar 11 2013, In : Organometallics. 32, 5, p. 1341-1352 12 p.

Research output: Contribution to journalArticle

Toluene
Uranium
Electronic structure
toluene
uranium
31 Citations (Scopus)

Mixed-valent dicobalt and iron-cobalt complexes with high-spin configurations and short metal-metal bonds

Zall, C. M., Clouston, L. J., Young, V. G., Ding, K., Kim, H. J., Zherebetskyy, D., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Aug 19 2013, In : Inorganic Chemistry. 52, 16, p. 9216-9228 13 p.

Research output: Contribution to journalArticle

Cobalt
cobalt
Iron
Metals
iron
44 Citations (Scopus)

Multiple metal-metal bonds in iron-chromium complexes

Rudd, P. A., Liu, S., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2013, In : Angewandte Chemie - International Edition. 52, 16, p. 4449-4452 4 p.

Research output: Contribution to journalArticle

X ray crystallography
Chromium
Transition metals
Iron
Metals
8 Citations (Scopus)

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Quemet, A., Vitorge, P., Cimas, A., Liu, S., Salpin, J. Y., Marsden, C., Tortajada, J., Gagliardi, L., Spezia, R., Gaigeot, M. P. & Brennetot, R., Jan 15 2013, In : International Journal of Mass Spectrometry. 334, p. 27-37 11 p.

Research output: Contribution to journalArticle

Inductively coupled plasma mass spectrometry
Lanthanoid Series Elements
inductively coupled plasma mass spectrometry
Ammonia
Nitrides